Atomic bonding and electrical potential at metal/oxide interfaces, a first principle study

Tea, E., Huang, J., Li, G. and Hin, C. (2017) Atomic bonding and electrical potential at metal/oxide interfaces, a first principle study. Journal of Chemical Physics, 146(12), 124706. (doi: 10.1063/1.4979041) (PMID:28388161)

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A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic layers, making the role of interfaces prominent on its insulating properties. The prototypical Al/SiO2 metal/oxide interface is investigated using first principle calculations, and the effect of the interfacial atomic bonding is evidenced. It is shown that the interface bonding configuration critically dictates the mechanical and electronic properties of the interface. Oxygen atoms are found to better delimit the oxide boundaries than cations. Interfacial cation-metal bonds allow the metal potential to leak inside the oxide layer, without atomic diffusion, leading to a virtual oxide thinning.

Item Type:Articles
Additional Information:This work was funded by the Air Force with program name: Aerospace Materials for Extreme Environment and Grant No.: FA9550-14-1-0157.
Glasgow Author(s) Enlighten ID:Li, Dr Guanchen
Authors: Tea, E., Huang, J., Li, G., and Hin, C.
College/School:College of Science and Engineering > School of Engineering > Systems Power and Energy
Journal Name:Journal of Chemical Physics
Publisher:American Institute of Physics
ISSN (Online):1089-7690
Published Online:30 March 2017

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